2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

C88H144O21 — CID 164986973

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 164986973) has the molecular formula C88H144O21 and a molecular weight of 1538.10 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• PubChem CID: 164986973
• Molecular Formula: C88H144O21
• Molecular Weight: 1538.10 g/mol
• Exact Mass: 1537.02
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCO
• InChI: InChI=1S/C19H32O2.C16H22O6.C16H26O4.C15H28O2.C14H20O4.C8H16O3/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-8(2,3)7(10)11-6-5-9/h13-15H,6-12H2,1-5H3;8-10,12-13H,4-7H2,1-3H3;11,18-19H,4-10H2,1-3H3;12H,6-11H2,1-5H3;7-11H,4-6H2,1-3H3;9H,4-6H2,1-3H3
• InChIKey: GHMUXFPVAKUWKL-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 297.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.10
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 164986973) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCO.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The InChIKey is GHMUXFPVAKUWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C16H22O6.C16H26O4.C15H28O2.C14H20O4.C8H16O3/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-8(2,3)7(10)11-6-5-9/h13-15H,6-12H2,1-5H3;8-10,12-13H,4-7H2,1-3H3;11,18-19H,4-10H2,1-3H3;12H,6-11H2,1-5H3;7-11H,4-6H2,1-3H3;9H,4-6H2,1-3H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 1538.10 g/mol, XLogP of 15.78, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 164986973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).